ID: ALA5278939

Max Phase: Preclinical

Molecular Formula: C20H20N2O7

Molecular Weight: 400.39

Representations

Canonical SMILES:  O=C(O)c1ccccc1Nc1c(C[C@H](O)[C@H](O)CO)[nH]c2c(C(=O)O)cccc12

Standard InChI:  InChI=1S/C20H20N2O7/c23-9-16(25)15(24)8-14-18(21-13-7-2-1-4-10(13)19(26)27)11-5-3-6-12(20(28)29)17(11)22-14/h1-7,15-16,21-25H,8-9H2,(H,26,27)(H,28,29)/t15-,16+/m0/s1

Standard InChI Key:  WGZFJGJTOUUWBE-JKSUJKDBSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 400.39

Molecular Weight (Monoisotopic): 400.1271

AlogP: 1.56

#Rotatable Bonds: 8

Polar Surface Area: 163.11

Molecular Species: ACID

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.35

CX Basic pKa:

CX LogP: 2.08

CX LogD: -4.54

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: 0.06

References

1. Yi M, Lin S, Zhang B, Jin H, Ding L..  (2020)  Antiviral potential of natural products from marine microbes.,  207  [PMID:32937282] [10.1016/j.ejmech.2020.112790]

Source

Source(1):

• Scientific Literature